LiYb(CuP)2

High-Entropy Materials HEA

MP-ID: mp-1024988 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

LiYb(CuP)2

MP-ID

mp-1024988

Elements

Sites

Density

7.0380

g/cm³

Volume

87.07

Å³

Cell a

3.9327

Cell b

3.9327

Cell c

6.5004

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.62	6.5004	21.1	(0,0,0,1)
26.17	3.4058	8.6	(1,0,-1,0)
29.61	3.0168	100.0	(1,0,-1,1)
38.28	2.3513	80.6	(1,0,-1,2)
41.68	2.1668	15.1	(0,0,0,3)
46.17	1.9664	47.9	(2,-1,-1,0)
48.36	1.8821	5.8	(2,-1,-1,1)
49.88	1.8282	5.9	(1,0,-1,3)
53.84	1.7029	1.4	(2,0,-2,0)
55.81	1.6473	16.8	(2,0,-2,1)
56.64	1.6251	2.0	(0,0,0,4)
61.47	1.5084	19.6	(2,0,-2,2)
63.42	1.4667	10.7	(1,0,-1,4)
63.93	1.4561	24.5	(2,-1,-1,3)
70.31	1.3389	1.5	(2,0,-2,3)
73.58	1.2873	1.2	(3,-1,-2,0)
75.25	1.2628	13.7	(3,-1,-2,1)
75.97	1.2527	5.2	(2,-1,-1,4)
78.80	1.2146	9.2	(1,0,-1,5)
80.20	1.1968	18.1	(3,-1,-2,2)
81.95	1.1757	5.0	(2,0,-2,4)
85.54	1.1353	7.8	(3,0,-3,0)
87.16	1.1183	1.3	(3,0,-3,1)
88.31	1.1067	2.7	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-0.88500

eV/atom

Energy/atom

-13.98730

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.9873

eV/atom

Volume/atom

14.51

Å³

c/a Ratio

1.6529

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.2957

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.333%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4896

smaller = more stable mixing

VEC

7.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.543

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadsvnl aaahbazw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1024988

Reference Citation

The crystal structure and related material properties of LiYb(CuP)2 were obtained from the Materials Project database (MP-ID: mp-1024988, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_LiYb(CuP)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93269370
_cell_length_b   3.93269370
_cell_length_c   6.50038221
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000067
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYb(CuP)2
_chemical_formula_sum   'Li1 Yb1 Cu2 P2'
_cell_volume   87.06623517
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.00000000  0.00000000  0.50000000  1.0
  Yb  Yb1  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu2  1  0.33333300  0.66666700  0.32963289  1.0
  Cu  Cu3  1  0.66666700  0.33333300  0.67036711  1.0
  P  P4  1  0.33333300  0.66666700  0.74226292  1.0
  P  P5  1  0.66666700  0.33333300  0.25773708  1.0

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